81862-03-5 (C19H31N3O10S2)

Structural Information

Molecular Formula

SMILES

CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)N(C)C(=O)O/N=C(/C(=O)N(C)C)\SC)C

InChI

InChI=1S/C19H31N3O10S2/c1-17(2)28-11-9-26-19(13(12(11)29-17)30-18(3,4)32-19)10-27-34(25)22(7)16(24)31-20-14(33-8)15(23)21(5)6/h11-13H,9-10H2,1-8H3/b20-14-/t11-,12-,13+,19+,34?/m1/s1

InChIKey

ABQCZWZOIVXIJX-ILCIEYQTSA-N

Compound name

methyl (1Z)-2-(dimethylamino)-N-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfinyl]carbamoyl]oxy-2-oxoethanimidothioate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	526.152376	210.3
[M+Na]+	548.134318	212.1
[M-H]-	524.137824	218.7
[M+NH4]+	543.178923	221.6
[M+K]+	564.108258	221.0
[M+H-H2O]+	508.142360	211.6
[M+HCOO]-	570.143301	214.5
[M+CH3COO]-	584.158951	251.9
[M+Na-2H]-	546.119766	216.9
[M]+	525.14455142	224.9
[M]-	525.14564858	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.152376

210.3

[M+Na]+

548.134318

212.1

[M-H]-

524.137824

218.7

[M+NH4]+

543.178923

221.6

[M+K]+

564.108258

221.0

[M+H-H2O]+

508.142360

211.6

[M+HCOO]-

570.143301

214.5

[M+CH3COO]-

584.158951

251.9

[M+Na-2H]-

546.119766

216.9

[M]+

525.14455142

224.9

[M]-

525.14564858

224.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

81862-03-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe